mp-777563-2/Ta2H15N6Cl7/harm

Equation of state

../../_images/fig_bm915.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr2138.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos2177.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo2138.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc21959.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times3274.png

(a) Computation time